ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C30H24ClFN2O4S — CID 137131086

About ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137131086) has the molecular formula C30H24ClFN2O4S and a molecular weight of 563.05 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137131086
• Molecular Formula: C30H24ClFN2O4S
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.11
• IUPAC Name: ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)S/C1=N\c1ccc(Cl)cc1
• InChI: InChI=1S/C30H24ClFN2O4S/c1-2-37-30(36)27-28(35)26(39-29(27)33-21-13-11-20(31)12-14-21)17-19-18-34(24-9-5-3-7-22(19)24)15-16-38-25-10-6-4-8-23(25)32/h3-14,17-18,35H,2,15-16H2,1H3/b26-17-,33-29-
• InChIKey: SGLPKKCIFGDOSH-UCWLFNFWSA-N
• XLogP: 7.71
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137131086) is ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cn(CCOc3ccccc3F)c3ccccc23)S/C1=N\c1ccc(Cl)cc1.

What is the InChIKey of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is SGLPKKCIFGDOSH-UCWLFNFWSA-N. The full InChI is InChI=1S/C30H24ClFN2O4S/c1-2-37-30(36)27-28(35)26(39-29(27)33-21-13-11-20(31)12-14-21)17-19-18-34(24-9-5-3-7-22(19)24)15-16-38-25-10-6-4-8-23(25)32/h3-14,17-18,35H,2,15-16H2,1H3/b26-17-,33-29-.

What are the key properties of ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 563.05 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137131086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).